HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 4.700 | 13.314 | 20.876 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.275 | 13.461 | 21.213 | 90.00 | 90.00 | 90.00 | -900.268 eV | 1.96% | Download CIF |
| MACE-OFF Best | P212121 (19) | 4.553 | 13.172 | 20.975 | 90.00 | 90.00 | 90.00 | -122294.573 kJ/mol | 0.78% | Download CIF |
| UMA | P212121 (19) | 4.495 | 13.447 | 21.038 | 90.00 | 90.00 | 90.00 | -897.730 eV | 1.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.245 | 13.482 | 20.679 | 90.00 | 90.00 | 90.00 | -900.775 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.316 | 13.360 | 21.084 | 90.00 | 90.00 | 90.00 | -122294.081 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.517 | 13.740 | 20.574 | 90.00 | 90.00 | 90.00 | -896.872 eV | 1.43% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.